Quantum Chemistry Analysis of Electron Density in Cyclophosphazenes and in their Supramolecular Complexes

The electron density, molecular electrostatic potential, Laplacian of the electron density and the electron localization function have been used to elucidate the features of the chemical bond in cyclophosphazenes PnNnH2n (n = 2, 3, 4, 5, 6) and their derivatives. It was demonstrated that mutual arrangement of negative and positive regions in molecular electrostatic potential, topology of the Laplacian and presence of monosynaptic ELF attractors near N atoms explain all together the details of the selfassembling the supramolecular complexes of cyclophosphazenes and their derivatives. Analysis shows that stacking-interaction between phosphazene cycles is realized by P-N close-shell contacts.
The study was supported by Russian Ministry for High Education (grant E 02-5.0-161).